2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one

C13H13F3N2O3S — CID 155580387

IUPAC2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(OC)ccc1COCC(F)(F)F
InChIInChI=1S/C13H13F3N2O3S/c1-20-9-3-2-8(5-21-7-13(14,15)16)10(4-9)18-11(19)6-22-12(18)17/h2-4,17H,5-7H2,1H3/b17-12-
InChIKeyFBNOBTZEHOSGRE-ATVHPVEESA-N
MW334.32 g/mol
LogP2.79
Rot. Bonds5

About 2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one

2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 155580387) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID155580387
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(OC)ccc1COCC(F)(F)F
InChIInChI=1S/C13H13F3N2O3S/c1-20-9-3-2-8(5-21-7-13(14,15)16)10(4-9)18-11(19)6-22-12(18)17/h2-4,17H,5-7H2,1H3/b17-12-
InChIKeyFBNOBTZEHOSGRE-ATVHPVEESA-N
XLogP2.79
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one (CID 155580387) is 2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(OC)ccc1COCC(F)(F)F.
What is the InChIKey of 2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is FBNOBTZEHOSGRE-ATVHPVEESA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-20-9-3-2-8(5-21-7-13(14,15)16)10(4-9)18-11(19)6-22-12(18)17/h2-4,17H,5-7H2,1H3/b17-12-.
What are the key properties of 2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one?
2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 334.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).